NP-MRD: Showing NP-Card for 2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one (NP0325538)

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Record Information

Version

2.0

Created at

2022-09-12 06:21:51 UTC

Updated at

2022-09-12 06:21:51 UTC

NP-MRD ID

NP0325538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one

Description

2,27-Dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]Heptacosa-3(15),4(13),5,7(12),10,26-hexaen-25-one belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one is found in Aspergillus ostianus. Based on a literature review very few articles have been published on 2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]Heptacosa-3(15),4(13),5,7(12),10,26-hexaen-25-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208212D          

 34 40  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309122208212D          

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 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C3C(NC4=C3C(O)C35N=C(O)C6(CCCN6C3=O)CCC5C4(C)C)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O4/c1-24(2)11-8-14-16(34-24)7-6-15-18-20(28-19(14)15)25(3,4)17-9-12-26-10-5-13-30(26)23(33)27(17,21(18)31)29-22(26)32/h6-8,11,17,21,28,31H,5,9-10,12-13H2,1-4H3,(H,29,32)

> <INCHI_KEY>
XCPQIMUREABTHB-UHFFFAOYSA-N

> <FORMULA>
C27H31N3O4

> <MOLECULAR_WEIGHT>
461.562

> <EXACT_MASS>
461.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01061322671934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{20,24}]heptacosa-3(15),4,6,10,12,26-hexaen-25-one

> <JCHEM_LOGP>
3.2353963080000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.516389097728474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.209885049739555

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5501657511798762

> <JCHEM_POLAR_SURFACE_AREA>
98.15

> <JCHEM_REFRACTIVITY>
128.19419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{20,24}]heptacosa-3(15),4,6,10,12,26-hexaen-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      21.927  -0.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.612   0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.629   1.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.051  -1.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.529  -1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.567  -0.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.127   1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.165   2.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.642   2.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.082   0.861   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.641   0.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.713  -1.221   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.198  -1.628   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.044  -0.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.334  -1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.362  -3.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.442  -3.245   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.862  -1.373   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.677  -2.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.009  -2.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.164  -1.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.583  -0.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.051   0.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.430   1.371   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.782   0.532   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.334   1.216   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.434   2.752   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.790   0.335   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.438  -0.208   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.596  -1.381   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.141  -2.821   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.224   0.985   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.235   2.525   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.649   1.557   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   29   32                                             
CONECT   29   28   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   28   11   33                                                  
CONECT   33   32                                                            
CONECT   34    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₄

Average Mass

461.5620 Da

Monoisotopic Mass

461.23146 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C(NC4=C3C(O)C35N=C(O)C6(CCCN6C3=O)CCC5C4(C)C)=C2C=C1

InChI Identifier

InChI=1S/C27H31N3O4/c1-24(2)11-8-14-16(34-24)7-6-15-18-20(28-19(14)15)25(3,4)17-9-12-26-10-5-13-30(26)23(33)27(17,21(18)31)29-22(26)32/h6-8,11,17,21,28,31H,5,9-10,12-13H2,1-4H3,(H,29,32)

InChI Key

XCPQIMUREABTHB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ostianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
2,2-dimethyl-1-benzopyran
3-alkylindole
1-benzopyran
Benzopyran
Alpha-amino acid or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
Caprolactam
N-alkylpiperazine
Azepane
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163064003

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one (NP0325538)

MOL for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

3D MOL for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

3D SDF for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

3D-SDF for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

PDB for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

3D PDB for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

SMILES for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

INCHI for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

Structure for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)

3D Structure for NP0325538 (2,27-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0²⁰,²⁴]heptacosa-3(15),4,6,10,12,26-hexaen-25-one)